methyl 3-formyl-4-methoxy-1H-indole-2-carboxylate

• ChemBase ID: 812716
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1(c(c2c(cccc2[nH]1)OC)C=O)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1C=O)c(OC)ccc2
• InChI: InChI=1S/C12H11NO4/c1-16-9-5-3-4-8-10(9)7(6-14)11(13-8)12(15)17-2/h3-6,13H,1-2H3
• InChIKey: ZDGKXDNTVDZYKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-formyl-4-methoxy-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 3-formyl-4-methoxy-1H-indole-2-carboxylate
• Synonyms: METHYL 3-FORMYL-4-METHOXY-1H-INDOLE-2-CARBOXYLATE

Database IDs

• CAS Number: 858747-09-8

CALCULATED PROPERTIES

• Acid pKa: 9.287367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5502548
• LogD (pH = 7.4): 1.5454135
• Log P: 1.5503169
• Molar Refractivity: 62.0945 cm^3
• Polarizability: 24.389235 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%